3-azido-2-(2-oxo-1,2-diphenylethyl)benzoic acid

C21H15N3O3 — CID 150530544

IUPAC3-azido-2-(2-oxo-1,2-diphenylethyl)benzoic acid
SMILES[N-]=[N+]=Nc1cccc(C(=O)O)c1C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15N3O3/c22-24-23-17-13-7-12-16(21(26)27)19(17)18(14-8-3-1-4-9-14)20(25)15-10-5-2-6-11-15/h1-13,18H,(H,26,27)
InChIKeyIDSWMVMXFDDARU-UHFFFAOYSA-N
MW357.37 g/mol
LogP5.34
Rot. Bonds6

About 3-azido-2-(2-oxo-1,2-diphenylethyl)benzoic acid

3-azido-2-(2-oxo-1,2-diphenylethyl)benzoic acid (PubChem CID 150530544) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-azido-2-(2-oxo-1,2-diphenylethyl)benzoic acid.

Molecular Properties

Compound Name3-azido-2-(2-oxo-1,2-diphenylethyl)benzoic acid
PubChem CID150530544
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name3-azido-2-(2-oxo-1,2-diphenylethyl)benzoic acid
SMILES[N-]=[N+]=Nc1cccc(C(=O)O)c1C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15N3O3/c22-24-23-17-13-7-12-16(21(26)27)19(17)18(14-8-3-1-4-9-14)20(25)15-10-5-2-6-11-15/h1-13,18H,(H,26,27)
InChIKeyIDSWMVMXFDDARU-UHFFFAOYSA-N
XLogP5.34
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.37
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-2-(2-oxo-1,2-diphenylethyl)benzoic acid?
The IUPAC name of 3-azido-2-(2-oxo-1,2-diphenylethyl)benzoic acid (CID 150530544) is 3-azido-2-(2-oxo-1,2-diphenylethyl)benzoic acid.
What is the SMILES notation for 3-azido-2-(2-oxo-1,2-diphenylethyl)benzoic acid?
The canonical SMILES for 3-azido-2-(2-oxo-1,2-diphenylethyl)benzoic acid is [N-]=[N+]=Nc1cccc(C(=O)O)c1C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-azido-2-(2-oxo-1,2-diphenylethyl)benzoic acid?
The InChIKey is IDSWMVMXFDDARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c22-24-23-17-13-7-12-16(21(26)27)19(17)18(14-8-3-1-4-9-14)20(25)15-10-5-2-6-11-15/h1-13,18H,(H,26,27).
What are the key properties of 3-azido-2-(2-oxo-1,2-diphenylethyl)benzoic acid?
3-azido-2-(2-oxo-1,2-diphenylethyl)benzoic acid has a molecular weight of 357.37 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-2-(2-oxo-1,2-diphenylethyl)benzoic acid is sourced from PubChem (CID 150530544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).